(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

C9H12FNO4 — CID 91305791

IUPAC(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)C1=CCN(C(=O)O)[C@H](CF)C1
InChIInChI=1S/C9H12FNO4/c1-15-8(12)6-2-3-11(9(13)14)7(4-6)5-10/h2,7H,3-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyIPIXVSJMFGSGQT-ZETCQYMHSA-N
MW217.20 g/mol
LogP0.81
Rot. Bonds2

About (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 91305791) has the molecular formula C9H12FNO4 and a molecular weight of 217.20 g/mol. Its IUPAC name is (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID91305791
Molecular FormulaC9H12FNO4
Molecular Weight217.20 g/mol
Exact Mass217.08
IUPAC Name(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)C1=CCN(C(=O)O)[C@H](CF)C1
InChIInChI=1S/C9H12FNO4/c1-15-8(12)6-2-3-11(9(13)14)7(4-6)5-10/h2,7H,3-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyIPIXVSJMFGSGQT-ZETCQYMHSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-methyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 11436791
tert-butyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781883
methyl (2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58782059
(2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 69350167
(2S)-2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91464380
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 145783140
1-allyl 4-tert-butyl (2R)-2-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 10902032
1-allyl 4-methyl (2R)-2-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 11107435
4-O-methyl 1-O-prop-2-enyl (2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 11459441
methyl (2R)-1,2-dimethyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 58781994
(2R)-2-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 69349021
(2R)-2-ethyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 69349844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 91305791) is (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is COC(=O)C1=CCN(C(=O)O)[C@H](CF)C1.
What is the InChIKey of (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is IPIXVSJMFGSGQT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12FNO4/c1-15-8(12)6-2-3-11(9(13)14)7(4-6)5-10/h2,7H,3-5H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 217.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoromethyl)-4-methoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 91305791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).